1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C21H30N6OS — CID 145000249

IUPAC1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCSc1nc(NC2CCN(C(C)=O)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1
InChIInChI=1S/C21H30N6OS/c1-13(28)27-9-6-14(7-10-27)22-18-11-16(23-20(24-18)29-4)19-15-5-8-21(2,3)12-17(15)25-26-19/h11,14H,5-10,12H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyMOZHSWUJXDXDAJ-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 145000249) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID145000249
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCSc1nc(NC2CCN(C(C)=O)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1
InChIInChI=1S/C21H30N6OS/c1-13(28)27-9-6-14(7-10-27)22-18-11-16(23-20(24-18)29-4)19-15-5-8-21(2,3)12-17(15)25-26-19/h11,14H,5-10,12H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyMOZHSWUJXDXDAJ-UHFFFAOYSA-N
XLogP3.53
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 145000594
cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 144999671
1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
CID 135430875
6-(cyclopropylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872056
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-2-carboxamide
CID 145000530
N-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]pyrrolidine-1-carboxamide
CID 144999809
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 167190746
N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
CID 145000650
6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
CID 80546831
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine
CID 145000022
2,6-diazaspiro[3.3]heptan-2-yl-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]methanone
CID 166113096
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 136503416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 145000249) is 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CSc1nc(NC2CCN(C(C)=O)CC2)cc(-c2n[nH]c3c2CCC(C)(C)C3)n1.
What is the InChIKey of 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MOZHSWUJXDXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-13(28)27-9-6-14(7-10-27)22-18-11-16(23-20(24-18)29-4)19-15-5-8-21(2,3)12-17(15)25-26-19/h11,14H,5-10,12H2,1-4H3,(H,25,26)(H,22,23,24).
What are the key properties of 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 414.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 145000249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).